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ENAMINE-ZINC03513637

MMsINC code: MMs01484605

Type: Neutral
Formula: C13H14N4O3
SMILES:   O(CC(=O)NC(=O)NCC)c1ncnc2c1cccc2
InChI:   InChI=1/C13H14N4O3/c1-2-14-13(19)17-11(18)7-20-12-9-5-3-4-6-10(9)15-8-16-12/h3-6,8H,2,7H2,1H3,(H2,14,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=24.9187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.28 g/mol  logS: -3.22437  SlogP: 0.8543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0063623  Sterimol/B1: 2.37481  Sterimol/B2: 2.3761  Sterimol/B3: 4.7413
  Sterimol/B4: 5.09714  Sterimol/L: 18.0463 
 
 Surface and Volume Properties
  Accessible surface: 522.94  Positive charged surface: 354.968  Negative charged surface: 162.289  Volume: 251.875
  Hydrophobic surface: 320.109  Hydrophilic surface: 202.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.